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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -77.9933034 | -78.3711995 | 0.3778961 | 0.0000000 | 78.3711995 | ||||||
cm-1 | 10295.4 | 10728.0 | -432.6 | ||||||||
eV | -2122.306 | 1.276 | -2121.029 | -2132.589 | 1.330 | -2131.259 | 10.283 | -0.054 | 10.229 | 0.000 | 2132.589 |